diff --git a/devtools/conda-envs/dev.yaml b/devtools/conda-envs/dev.yaml index e37a34a..d50d6b3 100644 --- a/devtools/conda-envs/dev.yaml +++ b/devtools/conda-envs/dev.yaml @@ -3,14 +3,15 @@ channels: - openeye - conda-forge dependencies: - - python + - python =3.10 - - openff-toolkit =0.14.3 - - openff-qcsubmit =0.50.1 + - openff-toolkit + - openff-qcsubmit - openmmforcefields - - smirnoff-plugins =2023.08.0 + - smirnoff-plugins # espaloma =0.3 - geometric =1 + - pydantic =2 - ipython - ipdb diff --git a/ibstore/_base/base.py b/ibstore/_base/base.py index 47e748d..4285b98 100644 --- a/ibstore/_base/base.py +++ b/ibstore/_base/base.py @@ -7,8 +7,8 @@ import numpy from openff.units import unit -from pydantic import BaseModel -from pydantic.errors import DictError +from pydantic.v1 import BaseModel +from pydantic.v1.errors import DictError FloatArrayLike = Union[List, numpy.ndarray, float] diff --git a/ibstore/_minimize.py b/ibstore/_minimize.py index 05a35a2..0c9893e 100644 --- a/ibstore/_minimize.py +++ b/ibstore/_minimize.py @@ -9,7 +9,7 @@ import openmm.unit from openff.toolkit import ForceField, Molecule from openff.toolkit.typing.engines.smirnoff import get_available_force_fields -from pydantic import Field +from pydantic.v1 import Field from tqdm import tqdm from ibstore._base.array import Array diff --git a/ibstore/models.py b/ibstore/models.py index eb55dd1..9293ff9 100644 --- a/ibstore/models.py +++ b/ibstore/models.py @@ -2,7 +2,7 @@ import qcelemental from openff.toolkit import Molecule -from pydantic import Field +from pydantic.v1 import Field from ibstore._base.array import Array from ibstore._base.base import ImmutableModel